ChemSpider 2D Image | 2-(1-Naphthyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one | C19H15NOS

2-(1-Naphthyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

  • Molecular FormulaC19H15NOS
  • Average mass305.393 Da
  • Monoisotopic mass305.087433 Da
  • ChemSpider ID2010630

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-2-(1-naphthalenyl)- [ACD/Index Name]
2-(1-naphthyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
2-(1-Naphthyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-on [German] [ACD/IUPAC Name]
2-(1-Naphthyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one [ACD/IUPAC Name]
2-(1-Naphtyl)-2,3-dihydro-1,5-benzothiazépin-4(5H)-one [French] [ACD/IUPAC Name]
89813-63-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 547.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 285.2±30.1 °C
Index of Refraction: 1.680
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1053.58
ACD/KOC (pH 5.5): 5072.51
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1053.60
ACD/KOC (pH 7.4): 5072.60
Polar Surface Area: 54 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 244.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.001
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12269 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -10.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8123
   Biowin2 (Non-Linear Model)     :   0.7963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0306
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8684
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7474 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.066E+004
      Log Koc:  4.783 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.687 (BCF = 486.1)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.637E+009  hours   (6.821E+007 days)
    Half-Life from Model Lake : 1.786E+010  hours   (7.441E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000539        2.16         1000       
   Water     10.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  6.14            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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